- InChI
- InChI=1S/C17H25NO6/c1-5-10(2)17(21)23-13-6-12-7-15(14(8-13)18(12)4)24-16(20)9-22-11(3)19/h5,12-15H,6-9H2,1-4H3/b10-5+/t12-,13-,14+,15?/m1/s1
- InChI Key
- PSIIWCWCSQBEJC-QSBADXEOSA-N
- Formula
- C17H25NO6
- SMILES
-
CC=C(C)C(=O)OC1CC2CC(OC(=O)COC
(C)=O)C(C1)N2C - Molecular Weight1
- 339.38
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7398 | Relay (1.0) Calculated Property | |
| ΔfG° | -444.94 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1067.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 104.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.206 | Crippen Calculated Property | |
| McVol | 256.670 | ml/mol | McGowan Calculated Property |
| Pc | 1521.00 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1885.00; 1885.00] |
|
|
| Inp | 1885.00 | NIST | |
| Inp | 1885.00 | NIST | |
| Tboil | 620.05 | K | Relay (1.0) Calculated Property |
| Tc | 857.33 | K | Relay (1.0) Calculated Property |
| Tfus | 383.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.929 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![2-Butenoic acid, 2-methyl-,8-methyl-6-(1-oxopropoxy)-8-azabicyclo[3.2.1]oct-3-yl ester, [1R-[1«alpha»,3«beta»(E),5«alpha»,6«alpha»]]-.](data:image/png;base64,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)
Find more compounds similar to 6-Acetylglyoxy-3-tigloyltropine.
Sources
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- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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